A Theoretical Perspective on the Photochemistry of Boron-Nitrogen Lewis Adducts

Emanuele Marsili, Basile F E Curchod*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

Abstract

Boron-Nitrogen (B-N) Lewis adducts form a versatile family of compounds with numerous applications in functional molecules. Despite the growing interest in this family of compounds for optoelectronic applications, little is currently known about their photophysics and photochemistry. Even the electronic absorption spectrum of ammonia borane, the textbook example of a B-N Lewis adduct, is unavailable. Given the versatility of the light-induced processes exhibited by these molecules, we propose in this work a detailed theoretical study of the photochemistry and photophysics of simple B-N Lewis adducts. We used advanced techniques in computational photochemistry to identify and characterize the possible photochemical pathways followed by ammonia borane and extended this knowledge to the substituted B-N Lewis adducts pyridine-borane and pyridine-boric acid. The photochemistry observed for this series of molecules allows us to extract qualitative rules to rationalize the light-induced behavior of more complex B-N-containing molecules.

Original languageEnglish
Pages (from-to)996-1008
Number of pages13
JournalThe journal of physical chemistry. A
Volume128
Issue number6
Early online date18 Jan 2024
DOIs
Publication statusPublished - 15 Feb 2024

Bibliographical note

Publisher Copyright:
© 2024 The Authors. Published by American Chemical Society

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